相关论文: Thermal and mechanical stability of zeolitic imida…
We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs; trigonal…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
We report on the formation of surface instabilities in a layer of thermoreversible ferrogel when exposed to a vertical magnetic field. Both static and time dependent magnetic fields are employed. Under variations of temperature, the…
Sympathetic laser cooling of ions stored within a linear-geometry, radio frequency, electric-quadrupole trap has been investigated using computational and theoretical techniques. The simulation, which allows 5 sample ions to interact with…
The theoretical description of the nanostructured Pb(Fe1/2Ta1/2)x(Zr1/2Ti1/2)1-xO3 (PFTx-PZT(1-x)) and Pb(Fe1/2Nb1/2)x(Zr1/2Ti1/2)1-xO3 (PFNx-PZT(1-x)) intriguing ferromagnetic, ferroelectric and magnetoelectric properties at temperatures…
We develop a theory of buoyancy instabilities of the electron-ion plasma with the heat flux based on not the MHD equations, but using the multicomponent plasma approach. We investigate a geometry in which the background magnetic field,…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal…
Surface energetics of zinc sulfide nanoparticles determines their structure, properties, and occurrence. Using a combination of experimental techniques, we investigated the thermodynamics of the two polymorphs, sphalerite and wurtzite at…
This investigation extends earlier studies of a shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. My main purpose here is to explore the possibility that the configurational degrees of freedom of such…
We consider the Ising model on the hexagonal lattice evolving according to Metropolis dynamics. We study its metastable behavior in the limit of vanishing temperature when the system is immersed in a small external magnetic field. We…
(Shortened) Thermal instability of partially ionized plasma is investigated by linear perturbation analysis. According to the previous studies under the one fluid approach, the thermal instability is suppressed due to the magnetic pressure.…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
We test how metallicity variation (a background gradient and fluctuations) affects the physics of local thermal instability using analytical calculations and idealized, high-resolution 1D hydrodynamic simulations. Although the cooling…
Hypothesis: Ionic liquids have various applications in catalytic reaction environments. In those systems, their interaction with interfaces is key to their performance as a liquid phase. We hypothesize that the way a monolayer ionic liquid…
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…